EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9TE6F2H4RF
EPA CompTox	DTXSID60158197

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9TE6F2H4RF

EPA CompTox

DTXSID60158197


InChI Key	VMUAFIWZWXGPGP-UHFFFAOYSA-N
Smiles	CCCCOP(c1ccccc1)c1ccccc1
InChI	InChI=1S/C16H19OP/c1-2-3-14-17-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3

InChI Key

VMUAFIWZWXGPGP-UHFFFAOYSA-N

Smiles

CCCCOP(c1ccccc1)c1ccccc1

InChI

InChI=1S/C16H19OP/c1-2-3-14-17-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3

Property Name	Value
Molecular Formula	C16H19O1P1
Molecular Weight	258.12
AlogP	3.85
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	9.23
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H19O1P1

Molecular Weight

258.12

AlogP

3.85

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

9.23

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	13360-94-6
NORMAN SUSDAT
FDA SRS	9TE6F2H4RF
PubChem	83377
ChemSpider	75150.0

Resources

Reference

CAS NUMBER

13360-94-6

NORMAN SUSDAT

FDA SRS

9TE6F2H4RF

PubChem

83377

ChemSpider

75150.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BUTYL DIPHENYLPHOSPHINITE

Structure

Physicochemical Descriptors

Cross References